Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

question about FORCE input

Eldar Mamin

Dear FireFly society,

In FORCE group there are options
purify  = t/f  projct= t/f.

what should i use, i interested in reliable
values of entropy, entalpy. In files attached, there are
differences in result depending on such options being false or true.
Hope you help

This message contains the 793 kb attachment
[ hess_options.rar ]

[ Previous ] [ Next ] [ Index ]           Fri Jan 27 '12 9:43pm
[ Reply ] [ Edit ] [ Delete ]           This message read 709 times